35212013 -OEChem-05072415473D 55 58 0 0 0 0 0 0 0999 V2000 0.9794 0.9216 0.1615 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 -2.2884 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 -0.5862 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5161 1.7552 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4137 0.9609 0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 0.0287 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.3976 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 -0.0030 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -1.4246 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -1.4668 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -1.1383 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 1.2136 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -0.7830 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.6879 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 -1.5161 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 -1.4566 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -1.3987 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0935 -1.5552 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9799 -1.4956 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7330 -1.5448 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 2.4669 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -1.1886 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -1.3361 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -0.9155 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0632 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -0.8530 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 2.4474 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 2.5519 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 2.5131 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 2.6175 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 2.5983 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 0.2304 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9799 0.9985 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 0.3952 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 0.3247 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 -1.9529 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -2.0059 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -2.7487 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 -1.5212 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 -1.4148 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6800 -1.5923 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4781 -1.4863 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8174 -1.5743 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 -1.2408 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -1.4981 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -0.7846 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7151 -1.0154 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 2.3883 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 2.5746 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3387 2.4974 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2205 2.6831 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5182 2.6473 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1260 -0.4118 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 0.9776 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2927 2.2679 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 55 1 0 0 0 0 5 33 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 35212013 > 1 > 1 6 4 5 2 3 > 49 1 -0.24 10 -0.14 11 0.62 12 0.65 13 0.12 14 -0.18 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.34 33 0.66 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 55 0.5 6 -0.42 7 -0.63 8 0.3 9 0.14 > 8.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 33 anion 5 1 6 11 12 13 rings 6 10 15 16 18 19 20 rings 6 17 22 23 24 25 26 rings 6 21 27 28 29 30 31 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 02194AED00000001 > 132.7892 > 45.736 > 10 15 18041004986416114984 10050765 1 18194683666037100586 10076449 9 18060139868234821819 10369192 42 17704075083584471366 10577160 183 9223236213278862817 10674148 151 15791725301301278399 11007060 377 17894636937315957874 11135609 187 17022894636539463723 11273773 118 12895354370194947609 11315181 36 18040716974530737179 12664476 115 17989202681879691488 13631057 29 18411132520775420995 14118638 360 18409165485435392002 14394314 77 18261960652579917756 1577012 14 18187927232151770834 16087824 20 18267019459431810269 16992752 21 18342176704404480327 17686467 74 18338796831256544443 18608769 82 18343019990846466930 20766409 102 18410581716109389277 21236236 1 18411417272690859155 21792961 116 17489310742603661298 22311459 1 18411698811559959342 24771293 8 18187088343529702332 2747138 104 18340486768007713843 335507 130 18201438108179633732 350125 39 18412263926650924129 4073 2 18199752453347951607 4173938 306 15285357353694572416 444769 64 9871749100568724373 5104073 3 18269265760162655162 70634741 139 18259701199165146045 7237137 82 18410856521707751263 9663363 56 18410854387457703647 > 649.53 26.47 3.18 1.25 52.06 2.1 0 0.12 -2.97 -5.42 0.01 -0.34 0.06 -1.13 > 1405.195 > 355.7 > 2 5 10 $$$$